N-[(1E)-amino[(8-methoxy-4-methylquinazolin-2-yl)amino]methylidene]-2-(methylamino)benzamide

• ChemBase ID: 189010
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: N(=C(\Nc1nc2c(c(n1)C)cccc2OC)/N)/C(=O)c1c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)/N=C(/Nc1nc(C)c2c(n1)c(OC)ccc2)\N
• InChI: InChI=1S/C19H20N6O2/c1-11-12-8-6-10-15(27-3)16(12)23-19(22-11)25-18(20)24-17(26)13-7-4-5-9-14(13)21-2/h4-10,21H,1-3H3,(H3,20,22,23,24,25,26)
• InChIKey: FDZQGWGBUBRXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-amino[(8-methoxy-4-methylquinazolin-2-yl)amino]methylidene]-2-(methylamino)benzamide
• IUPAC Traditional name: N-[(1E)-amino[(8-methoxy-4-methylquinazolin-2-yl)amino]methylidene]-2-(methylamino)benzamide

Database IDs

• PubChem SID: 164244920
• PubChem CID: 1614176

CALCULATED PROPERTIES

• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.932351
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.5647836
• LogD (pH = 7.4): 2.5649953
• Log P: 2.564998
• Molar Refractivity: 105.7503 cm^3
• Polarizability: 39.639225 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds